2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 402603
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1C)C
• InChI: InChI=1S/C27H31N5O3/c1-19-7-5-6-8-21(19)27(17-25(34)32(26(27)35)14-13-30(2)3)16-24(33)31(4)18-20-9-10-22-23(15-20)29-12-11-28-22/h5-12,15H,13-14,16-18H2,1-4H3
• InChIKey: CHBNNNMWQCGZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.085322
• LogD (pH = 7.4): 0.66159815
• Log P: 1.810117
• 摩尔折射率: 133.2959 cm^3
• 极化性: 52.79493 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.37
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7